Isohomoarbutin
PubChem CID: 5318573
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isohomoarbutin, 25162-30-5, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methylphenoxy)oxane-3,4,5-triol, beta-D-Glucopyranoside, 4-hydroxy-2-methylphenyl, SCHEMBL4367625, AKOS040761890, FS-10663, CS-0149498, (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(4-Hydroxy-2-methylphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methylphenoxy)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C13H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XHEKEYHCIIMZRR-UJPOAAIJSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.964 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.485 |
| Compound Name | Isohomoarbutin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3113359999999998 |
| Inchi | InChI=1S/C13H18O7/c1-6-4-7(15)2-3-8(6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1 |
| Smiles | CC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Careya Arborea (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Isodon Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lamium Amplexicaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pyrola Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pyrola Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Radermachera Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all